Information card for entry 7202019

Structure parameters

• Formula: C55 H61 Cl3 N12
• Calculated formula: C55 H61 Cl3 N12
• SMILES: ClC(Cl)Cl.N(=Nc1[nH]c(cc1)C(c1[nH]c(N=Nc2ccc(cc2)C)cc1)(CC)CC)c1ccc(cc1)C
• Title of publication: Quadruple hydrogen bonded self-assemblies of 5,5′-bisdiazo-dipyrromethane
• Authors of publication: Yin, Zhenming; Wang, Wuyan; Guo, Jianhua; Wang, Jiachun; He, Jiaqi; Cheng, Jin-Pei
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 957
• a: 12.103 ± 0.0011 Å
• b: 14.4837 ± 0.0013 Å
• c: 17.5418 ± 0.0016 Å
• α: 97.174 ± 0.002°
• β: 103.171 ± 0.002°
• γ: 108.388 ± 0.002°
• Cell volume: 2776.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No